(E,6S,7S)-N-(2-aminophenyl)-7-hydroxy-7-[4-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enamide

C22H28N2O4 — CID 23864980

IUPAC(E,6S,7S)-N-(2-aminophenyl)-7-hydroxy-7-[4-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enamide
SMILESC[C@@H](CC/C=C/C(=O)Nc1ccccc1N)[C@H](O)c1ccc(OCCO)cc1
InChIInChI=1S/C22H28N2O4/c1-16(22(27)17-10-12-18(13-11-17)28-15-14-25)6-2-5-9-21(26)24-20-8-4-3-7-19(20)23/h3-5,7-13,16,22,25,27H,2,6,14-15,23H2,1H3,(H,24,26)/b9-5+/t16-,22-/m0/s1
InChIKeyOSIGOMHBOMSMHM-JNCNWGKYSA-N
MW384.48 g/mol
LogP3.28
Rot. Bonds10

About (E,6S,7S)-N-(2-aminophenyl)-7-hydroxy-7-[4-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enamide

(E,6S,7S)-N-(2-aminophenyl)-7-hydroxy-7-[4-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enamide (PubChem CID 23864980) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is (E,6S,7S)-N-(2-aminophenyl)-7-hydroxy-7-[4-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enamide.

Molecular Properties

Compound Name(E,6S,7S)-N-(2-aminophenyl)-7-hydroxy-7-[4-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enamide
PubChem CID23864980
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name(E,6S,7S)-N-(2-aminophenyl)-7-hydroxy-7-[4-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enamide
SMILESC[C@@H](CC/C=C/C(=O)Nc1ccccc1N)[C@H](O)c1ccc(OCCO)cc1
InChIInChI=1S/C22H28N2O4/c1-16(22(27)17-10-12-18(13-11-17)28-15-14-25)6-2-5-9-21(26)24-20-8-4-3-7-19(20)23/h3-5,7-13,16,22,25,27H,2,6,14-15,23H2,1H3,(H,24,26)/b9-5+/t16-,22-/m0/s1
InChIKeyOSIGOMHBOMSMHM-JNCNWGKYSA-N
XLogP3.28
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E,6S,7R)-N-(2-aminophenyl)-7-hydroxy-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enamide
CID 23779048
(E,7R)-N-(2-aminophenyl)-7-hydroxy-7-[4-(2-hydroxyethoxy)phenyl]hept-2-enamide
CID 23920857
[(E,1R,2S)-7-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate
CID 23865233
[(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-phenylcarbamate
CID 23865122
[(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate
CID 23892950
ethyl (2E,4E,8R,9S)-9-hydroxy-9-[4-(2-hydroxyethoxy)phenyl]-3,8-dimethylnona-2,4-dienoate
CID 23760348
[(E,1S,2S)-7-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23836972
[(E,1R)-7-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-benzoylcarbamate
CID 23921097
[(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate
CID 23865130
[(E,1R,2R)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
CID 23948934
(E,6S,7R)-7-hydroxy-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enoic acid
CID 23892782
[(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23808140

Frequently Asked Questions

What is the IUPAC name of (E,6S,7S)-N-(2-aminophenyl)-7-hydroxy-7-[4-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enamide?
The IUPAC name of (E,6S,7S)-N-(2-aminophenyl)-7-hydroxy-7-[4-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enamide (CID 23864980) is (E,6S,7S)-N-(2-aminophenyl)-7-hydroxy-7-[4-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enamide.
What is the SMILES notation for (E,6S,7S)-N-(2-aminophenyl)-7-hydroxy-7-[4-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enamide?
The canonical SMILES for (E,6S,7S)-N-(2-aminophenyl)-7-hydroxy-7-[4-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enamide is C[C@@H](CC/C=C/C(=O)Nc1ccccc1N)[C@H](O)c1ccc(OCCO)cc1.
What is the InChIKey of (E,6S,7S)-N-(2-aminophenyl)-7-hydroxy-7-[4-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enamide?
The InChIKey is OSIGOMHBOMSMHM-JNCNWGKYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-16(22(27)17-10-12-18(13-11-17)28-15-14-25)6-2-5-9-21(26)24-20-8-4-3-7-19(20)23/h3-5,7-13,16,22,25,27H,2,6,14-15,23H2,1H3,(H,24,26)/b9-5+/t16-,22-/m0/s1.
What are the key properties of (E,6S,7S)-N-(2-aminophenyl)-7-hydroxy-7-[4-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enamide?
(E,6S,7S)-N-(2-aminophenyl)-7-hydroxy-7-[4-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enamide has a molecular weight of 384.48 g/mol, XLogP of 3.28, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S,7S)-N-(2-aminophenyl)-7-hydroxy-7-[4-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enamide is sourced from PubChem (CID 23864980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).